N-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide

C27H21FN4O2 — CID 59463257

IUPACN-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1cccc(-c2ccc(F)cc2)c1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C27H21FN4O2/c28-21-12-10-18(11-13-21)19-5-3-7-22(15-19)30-27(34)32-25(23-8-1-2-9-26(23)33)16-24(31-32)20-6-4-14-29-17-20/h1-15,17,25,33H,16H2,(H,30,34)
InChIKeyCISVXLSMDOLBJQ-UHFFFAOYSA-N
MW452.49 g/mol
LogP5.98
Rot. Bonds4

About N-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide

N-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide (PubChem CID 59463257) has the molecular formula C27H21FN4O2 and a molecular weight of 452.49 g/mol. Its IUPAC name is N-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
PubChem CID59463257
Molecular FormulaC27H21FN4O2
Molecular Weight452.49 g/mol
Exact Mass452.16
IUPAC NameN-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1cccc(-c2ccc(F)cc2)c1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C27H21FN4O2/c28-21-12-10-18(11-13-21)19-5-3-7-22(15-19)30-27(34)32-25(23-8-1-2-9-26(23)33)16-24(31-32)20-6-4-14-29-17-20/h1-15,17,25,33H,16H2,(H,30,34)
InChIKeyCISVXLSMDOLBJQ-UHFFFAOYSA-N
XLogP5.98
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.49
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of N-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide (CID 59463257) is N-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for N-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for N-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1cccc(-c2ccc(F)cc2)c1)N1N=C(c2cccnc2)CC1c1ccccc1O.
What is the InChIKey of N-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is CISVXLSMDOLBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O2/c28-21-12-10-18(11-13-21)19-5-3-7-22(15-19)30-27(34)32-25(23-8-1-2-9-26(23)33)16-24(31-32)20-6-4-14-29-17-20/h1-15,17,25,33H,16H2,(H,30,34).
What are the key properties of N-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
N-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 452.49 g/mol, XLogP of 5.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 59463257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).